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

C17H27N7O3 — CID 69059884

IUPAC2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H27N7O3/c18-12-5-3-11(4-6-12)9-13-15(24(26)27)16(19)22-17(21-13)20-10-14(25)23-7-1-2-8-23/h11-12H,1-10,18H2,(H3,19,20,21,22)
InChIKeyYQACTUZATTTYLH-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.06
Rot. Bonds6

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

2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 69059884) has the molecular formula C17H27N7O3 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID69059884
Molecular FormulaC17H27N7O3
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Name2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone
SMILESNc1nc(NCC(=O)N2CCCC2)nc(CC2CCC(N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H27N7O3/c18-12-5-3-11(4-6-12)9-13-15(24(26)27)16(19)22-17(21-13)20-10-14(25)23-7-1-2-8-23/h11-12H,1-10,18H2,(H3,19,20,21,22)
InChIKeyYQACTUZATTTYLH-UHFFFAOYSA-N
XLogP1.06
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.06
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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone (CID 69059884) is 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone is Nc1nc(NCC(=O)N2CCCC2)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-pyrrolidin-1-ylethanone?
The InChIKey is YQACTUZATTTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O3/c18-12-5-3-11(4-6-12)9-13-15(24(26)27)16(19)22-17(21-13)20-10-14(25)23-7-1-2-8-23/h11-12H,1-10,18H2,(H3,19,20,21,22).
What are the key properties of 2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone?
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 377.45 g/mol, XLogP of 1.06, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 69059884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).