4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

C24H29N7O — CID 123767866

IUPAC4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2cc(/N=C3/C=CC#CC3)ncn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H29N7O/c1-2-3-13-25-24-26-15-20(23(31-24)30-18-9-11-19(32)12-10-18)21-14-22(28-16-27-21)29-17-7-5-4-6-8-17/h5,7,14-16,18-19,32H,2-3,8-13H2,1H3,(H2,25,26,30,31)/b29-17-
InChIKeyASRZQAQXRYNTHM-RHANQZHGSA-N
MW431.54 g/mol
LogP3.90
Rot. Bonds8

About 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 123767866) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID123767866
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCCCCNc1ncc(-c2cc(/N=C3/C=CC#CC3)ncn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H29N7O/c1-2-3-13-25-24-26-15-20(23(31-24)30-18-9-11-19(32)12-10-18)21-14-22(28-16-27-21)29-17-7-5-4-6-8-17/h5,7,14-16,18-19,32H,2-3,8-13H2,1H3,(H2,25,26,30,31)/b29-17-
InChIKeyASRZQAQXRYNTHM-RHANQZHGSA-N
XLogP3.90
TPSA108.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 123767866) is 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCCNc1ncc(-c2cc(/N=C3/C=CC#CC3)ncn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is ASRZQAQXRYNTHM-RHANQZHGSA-N. The full InChI is InChI=1S/C24H29N7O/c1-2-3-13-25-24-26-15-20(23(31-24)30-18-9-11-19(32)12-10-18)21-14-22(28-16-27-21)29-17-7-5-4-6-8-17/h5,7,14-16,18-19,32H,2-3,8-13H2,1H3,(H2,25,26,30,31)/b29-17-.
What are the key properties of 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(butylamino)-5-[6-(cyclohex-2-en-4-yn-1-ylideneamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123767866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).