4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile

C20H21N7O3 — CID 168827257

IUPAC4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H]2CCC[C@H](c3nc4cc([N+](=O)[O-])ccc4n3C)C2)ncc1C#N
InChIInChI=1S/C20H21N7O3/c1-26-17-7-6-15(27(28)29)9-16(17)24-18(26)12-4-3-5-14(8-12)23-20-22-11-13(10-21)19(25-20)30-2/h6-7,9,11-12,14H,3-5,8H2,1-2H3,(H,22,23,25)/t12-,14+/m0/s1
InChIKeyWYXNSWVZZYNKMY-GXTWGEPZSA-N
MW407.43 g/mol
LogP3.29
Rot. Bonds5

About 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile

4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 168827257) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID168827257
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1nc(N[C@@H]2CCC[C@H](c3nc4cc([N+](=O)[O-])ccc4n3C)C2)ncc1C#N
InChIInChI=1S/C20H21N7O3/c1-26-17-7-6-15(27(28)29)9-16(17)24-18(26)12-4-3-5-14(8-12)23-20-22-11-13(10-21)19(25-20)30-2/h6-7,9,11-12,14H,3-5,8H2,1-2H3,(H,22,23,25)/t12-,14+/m0/s1
InChIKeyWYXNSWVZZYNKMY-GXTWGEPZSA-N
XLogP3.29
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile (CID 168827257) is 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile is COc1nc(N[C@@H]2CCC[C@H](c3nc4cc([N+](=O)[O-])ccc4n3C)C2)ncc1C#N.
What is the InChIKey of 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WYXNSWVZZYNKMY-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-26-17-7-6-15(27(28)29)9-16(17)24-18(26)12-4-3-5-14(8-12)23-20-22-11-13(10-21)19(25-20)30-2/h6-7,9,11-12,14H,3-5,8H2,1-2H3,(H,22,23,25)/t12-,14+/m0/s1.
What are the key properties of 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile?
4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(1R,3S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)cyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 168827257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).