1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C18H27N5O5 — CID 121253423

IUPAC1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1COCC[C@H]1Nc1ncc([N+](=O)[O-])c(NC2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C18H27N5O5/c1-11-10-28-8-5-13(11)21-17-19-9-14(23(26)27)15(22-17)20-12-3-6-18(2,7-4-12)16(24)25/h9,11-13H,3-8,10H2,1-2H3,(H,24,25)(H2,19,20,21,22)/t11-,12?,13-,18?/m1/s1
InChIKeyFNOTVQWNRRAEJM-LLFUWHRMSA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds6

About 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 121253423) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID121253423
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1COCC[C@H]1Nc1ncc([N+](=O)[O-])c(NC2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C18H27N5O5/c1-11-10-28-8-5-13(11)21-17-19-9-14(23(26)27)15(22-17)20-12-3-6-18(2,7-4-12)16(24)25/h9,11-13H,3-8,10H2,1-2H3,(H,24,25)(H2,19,20,21,22)/t11-,12?,13-,18?/m1/s1
InChIKeyFNOTVQWNRRAEJM-LLFUWHRMSA-N
XLogP2.67
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
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 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 121253423) is 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is C[C@@H]1COCC[C@H]1Nc1ncc([N+](=O)[O-])c(NC2CCC(C)(C(=O)O)CC2)n1.
What is the InChIKey of 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FNOTVQWNRRAEJM-LLFUWHRMSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-11-10-28-8-5-13(11)21-17-19-9-14(23(26)27)15(22-17)20-12-3-6-18(2,7-4-12)16(24)25/h9,11-13H,3-8,10H2,1-2H3,(H,24,25)(H2,19,20,21,22)/t11-,12?,13-,18?/m1/s1.
What are the key properties of 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121253423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).