2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide

C26H38N6O3 — CID 72793397

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H38N6O3/c1-2-3-12-27-26-28-17-23(24(31-26)29-20-8-10-22(33)11-9-20)25(34)30-21-6-4-19(5-7-21)18-32-13-15-35-16-14-32/h4-7,17,20,22,33H,2-3,8-16,18H2,1H3,(H,30,34)(H2,27,28,29,31)
InChIKeyFJWZASZEWLWFRB-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.49
Rot. Bonds10

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 72793397) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID72793397
Molecular FormulaC26H38N6O3
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C26H38N6O3/c1-2-3-12-27-26-28-17-23(24(31-26)29-20-8-10-22(33)11-9-20)25(34)30-21-6-4-19(5-7-21)18-32-13-15-35-16-14-32/h4-7,17,20,22,33H,2-3,8-16,18H2,1H3,(H,30,34)(H2,27,28,29,31)
InChIKeyFJWZASZEWLWFRB-UHFFFAOYSA-N
XLogP3.49
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide (CID 72793397) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is FJWZASZEWLWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3/c1-2-3-12-27-26-28-17-23(24(31-26)29-20-8-10-22(33)11-9-20)25(34)30-21-6-4-19(5-7-21)18-32-13-15-35-16-14-32/h4-7,17,20,22,33H,2-3,8-16,18H2,1H3,(H,30,34)(H2,27,28,29,31).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).