2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one

C30H40N4O4 — CID 170377735

IUPAC2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one
SMILESCCC1(CC)CC(=O)N([C@@H]2CC(C)(C)Oc3ccc(C(O)N[C@@H]4c5ccccc5CC4(C)O)cc32)C(N)=N1
InChIInChI=1S/C30H40N4O4/c1-6-30(7-2)17-24(35)34(27(31)33-30)22-16-28(3,4)38-23-13-12-18(14-21(22)23)26(36)32-25-20-11-9-8-10-19(20)15-29(25,5)37/h8-14,22,25-26,32,36-37H,6-7,15-17H2,1-5H3,(H2,31,33)/t22-,25-,26?,29?/m1/s1
InChIKeyPAHVLEKKNVTTCD-LMOYOIDKSA-N
MW520.67 g/mol
LogP4.02
Rot. Bonds6

About 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one

2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one (PubChem CID 170377735) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one
PubChem CID170377735
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one
SMILESCCC1(CC)CC(=O)N([C@@H]2CC(C)(C)Oc3ccc(C(O)N[C@@H]4c5ccccc5CC4(C)O)cc32)C(N)=N1
InChIInChI=1S/C30H40N4O4/c1-6-30(7-2)17-24(35)34(27(31)33-30)22-16-28(3,4)38-23-13-12-18(14-21(22)23)26(36)32-25-20-11-9-8-10-19(20)15-29(25,5)37/h8-14,22,25-26,32,36-37H,6-7,15-17H2,1-5H3,(H2,31,33)/t22-,25-,26?,29?/m1/s1
InChIKeyPAHVLEKKNVTTCD-LMOYOIDKSA-N
XLogP4.02
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one (CID 170377735) is 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one is CCC1(CC)CC(=O)N([C@@H]2CC(C)(C)Oc3ccc(C(O)N[C@@H]4c5ccccc5CC4(C)O)cc32)C(N)=N1.
What is the InChIKey of 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one?
The InChIKey is PAHVLEKKNVTTCD-LMOYOIDKSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-6-30(7-2)17-24(35)34(27(31)33-30)22-16-28(3,4)38-23-13-12-18(14-21(22)23)26(36)32-25-20-11-9-8-10-19(20)15-29(25,5)37/h8-14,22,25-26,32,36-37H,6-7,15-17H2,1-5H3,(H2,31,33)/t22-,25-,26?,29?/m1/s1.
What are the key properties of 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one?
2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one has a molecular weight of 520.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-diethyl-3-[(4R)-6-[hydroxy-[[(1R)-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]amino]methyl]-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 170377735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).