2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone

C16H25N7O3 — CID 69060565

IUPAC2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone
SMILESNc1nc(NCC(=O)N2CCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N7O3/c17-11-4-2-10(3-5-11)8-12-14(23(25)26)15(18)21-16(20-12)19-9-13(24)22-6-1-7-22/h10-11H,1-9,17H2,(H3,18,19,20,21)
InChIKeyRVZGCOYSRKABDM-UHFFFAOYSA-N
MW363.42 g/mol
LogP0.67
Rot. Bonds6

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

2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone (PubChem CID 69060565) has the molecular formula C16H25N7O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone
PubChem CID69060565
Molecular FormulaC16H25N7O3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone
SMILESNc1nc(NCC(=O)N2CCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N7O3/c17-11-4-2-10(3-5-11)8-12-14(23(25)26)15(18)21-16(20-12)19-9-13(24)22-6-1-7-22/h10-11H,1-9,17H2,(H3,18,19,20,21)
InChIKeyRVZGCOYSRKABDM-UHFFFAOYSA-N
XLogP0.67
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone (CID 69060565) is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone is Nc1nc(NCC(=O)N2CCC2)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-(azetidin-1-yl)ethanone?
The InChIKey is RVZGCOYSRKABDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O3/c17-11-4-2-10(3-5-11)8-12-14(23(25)26)15(18)21-16(20-12)19-9-13(24)22-6-1-7-22/h10-11H,1-9,17H2,(H3,18,19,20,21).
What are the key properties of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone?
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-(azetidin-1-yl)ethanone has a molecular weight of 363.42 g/mol, XLogP of 0.67, 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-(azetidin-1-yl)ethanone is sourced from PubChem (CID 69060565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).