2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone

C18H29N7O3 — CID 69059650

IUPAC2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N7O3/c19-13-6-4-12(5-7-13)10-14-16(25(27)28)17(20)23-18(22-14)21-11-15(26)24-8-2-1-3-9-24/h12-13H,1-11,19H2,(H3,20,21,22,23)
InChIKeyMSCJUWQFDQIKPZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.45
Rot. Bonds6

About 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone

2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone (PubChem CID 69059650) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
PubChem CID69059650
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N7O3/c19-13-6-4-12(5-7-13)10-14-16(25(27)28)17(20)23-18(22-14)21-11-15(26)24-8-2-1-3-9-24/h12-13H,1-11,19H2,(H3,20,21,22,23)
InChIKeyMSCJUWQFDQIKPZ-UHFFFAOYSA-N
XLogP1.45
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone 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

CID 68799853
CID 68799853
CID 69056568
CID 69056568
CID 69057946
CID 69057946
CID 69058124
CID 69058124
CID 69059884
CID 69059884
CID 69060565
CID 69060565
CID 69574212
CID 69574212
CID 69574335
CID 69574335
CID 69574440
CID 69574440
CID 89482787
CID 89482787
CID 91548201
CID 91548201
CID 134383510
CID 134383510

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone (CID 69059650) is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone is Nc1nc(NCC(=O)N2CCCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone?
The InChIKey is MSCJUWQFDQIKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3/c19-13-6-4-12(5-7-13)10-14-16(25(27)28)17(20)23-18(22-14)21-11-15(26)24-8-2-1-3-9-24/h12-13H,1-11,19H2,(H3,20,21,22,23).
What are the key properties of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone?
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone has a molecular weight of 391.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 69059650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).