4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol

C19H21N7O3 — CID 19709287

IUPAC4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
SMILESCN(c1ncc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2n1)C1CCC(O)CC1
InChIInChI=1S/C19H21N7O3/c1-25(13-5-7-15(27)8-6-13)19-20-10-16-17(24-19)18(22-11-21-16)23-12-3-2-4-14(9-12)26(28)29/h2-4,9-11,13,15,27H,5-8H2,1H3,(H,21,22,23)
InChIKeyIKIKCXODPNGHDP-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.81
Rot. Bonds5

About 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol

4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol (PubChem CID 19709287) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
PubChem CID19709287
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
SMILESCN(c1ncc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2n1)C1CCC(O)CC1
InChIInChI=1S/C19H21N7O3/c1-25(13-5-7-15(27)8-6-13)19-20-10-16-17(24-19)18(22-11-21-16)23-12-3-2-4-14(9-12)26(28)29/h2-4,9-11,13,15,27H,5-8H2,1H3,(H,21,22,23)
InChIKeyIKIKCXODPNGHDP-UHFFFAOYSA-N
XLogP2.81
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
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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Related Compounds

4-[[4-(3-ethynylanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709306
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 19709437
methyl 2-[4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidin-1-yl]acetate
CID 70134791
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709275
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 24767191
7,8-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 110434476

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol (CID 19709287) is 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol is CN(c1ncc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2n1)C1CCC(O)CC1.
What is the InChIKey of 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is IKIKCXODPNGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-25(13-5-7-15(27)8-6-13)19-20-10-16-17(24-19)18(22-11-21-16)23-12-3-2-4-14(9-12)26(28)29/h2-4,9-11,13,15,27H,5-8H2,1H3,(H,21,22,23).
What are the key properties of 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 395.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 19709287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).