2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one

C26H35F3N5O2+ — CID 91331668

IUPAC2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one
SMILESCCCCOc1nc(C)c2c(n1)[N+](C)(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2
InChIInChI=1S/C26H34F3N5O2/c1-4-5-12-36-25-30-18(2)23-24(32-25)34(3,11-8-22(35)31-23)17-20-13-19(16-33-9-6-7-10-33)14-21(15-20)26(27,28)29/h13-15H,4-12,16-17H2,1-3H3/p+1
InChIKeyJVMUDWLWBZONIX-UHFFFAOYSA-O
MW506.59 g/mol
LogP5.06
Rot. Bonds8

About 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one

2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one (PubChem CID 91331668) has the molecular formula C26H35F3N5O2+ and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one.

Molecular Properties

Compound Name2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one
PubChem CID91331668
Molecular FormulaC26H35F3N5O2+
Molecular Weight506.59 g/mol
Exact Mass506.27
IUPAC Name2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one
SMILESCCCCOc1nc(C)c2c(n1)[N+](C)(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2
InChIInChI=1S/C26H34F3N5O2/c1-4-5-12-36-25-30-18(2)23-24(32-25)34(3,11-8-22(35)31-23)17-20-13-19(16-33-9-6-7-10-33)14-21(15-20)26(27,28)29/h13-15H,4-12,16-17H2,1-3H3/p+1
InChIKeyJVMUDWLWBZONIX-UHFFFAOYSA-O
XLogP5.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vesatolimod
CID 46241268
4-Amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
4-amino-2-[(2S)-pentan-2-yl]oxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241167
4-Amino-2-pentoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241451
4-Amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241779
4-Amino-2-butoxy-5,7,8,9-tetrahydro-9-[[3-(1-pyrrolidinylmethyl)phenyl]methyl]-6H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 46240434
9-(2,6-difluorobenzyl)-6-amino-2-butoxy-7H-purin-8(9H)-one
CID 44578773
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzyl-4-fluoropyrrolidin-3-yl)-N-methylacetamide
CID 156012144
1-[3-[[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117087469
n-[4-Amino-6-methyl-2-(4-trifluoromethylbenzylamino)-pyrimidin-5-yl]-3,3-dimethylbutyramide
CID 16113873
N-[4-amino-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]hexanamide
CID 16113875
6-amino-2-butoxy-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 25169974

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one?
The IUPAC name of 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one (CID 91331668) is 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one.
What is the SMILES notation for 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one?
The canonical SMILES for 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one is CCCCOc1nc(C)c2c(n1)[N+](C)(Cc1cc(CN3CCCC3)cc(C(F)(F)F)c1)CCC(=O)N2.
What is the InChIKey of 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one?
The InChIKey is JVMUDWLWBZONIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34F3N5O2/c1-4-5-12-36-25-30-18(2)23-24(32-25)34(3,11-8-22(35)31-23)17-20-13-19(16-33-9-6-7-10-33)14-21(15-20)26(27,28)29/h13-15H,4-12,16-17H2,1-3H3/p+1.
What are the key properties of 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one?
2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one has a molecular weight of 506.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4,9-dimethyl-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-9-ium-6-one is sourced from PubChem (CID 91331668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).