2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide

C24H35N9O2 — CID 69112138

IUPAC2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
SMILESCC(C)N(CCCCNC(=O)c1ncc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cn1)C(C)C
InChIInChI=1S/C24H35N9O2/c1-17(2)33(18(3)4)12-6-5-7-29-23(34)22-30-13-19(14-31-22)24(35)32(15-20-25-8-9-26-20)16-21-27-10-11-28-21/h8-11,13-14,17-18H,5-7,12,15-16H2,1-4H3,(H,25,26)(H,27,28)(H,29,34)
InChIKeyCIHCCWRXBTULSG-UHFFFAOYSA-N
MW481.61 g/mol
LogP2.39
Rot. Bonds13

About 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide

2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide (PubChem CID 69112138) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
PubChem CID69112138
Molecular FormulaC24H35N9O2
Molecular Weight481.61 g/mol
Exact Mass481.29
IUPAC Name2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
SMILESCC(C)N(CCCCNC(=O)c1ncc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cn1)C(C)C
InChIInChI=1S/C24H35N9O2/c1-17(2)33(18(3)4)12-6-5-7-29-23(34)22-30-13-19(14-31-22)24(35)32(15-20-25-8-9-26-20)16-21-27-10-11-28-21/h8-11,13-14,17-18H,5-7,12,15-16H2,1-4H3,(H,25,26)(H,27,28)(H,29,34)
InChIKeyCIHCCWRXBTULSG-UHFFFAOYSA-N
XLogP2.39
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide?
The IUPAC name of 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide (CID 69112138) is 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide?
The canonical SMILES for 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide is CC(C)N(CCCCNC(=O)c1ncc(C(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)cn1)C(C)C.
What is the InChIKey of 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide?
The InChIKey is CIHCCWRXBTULSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-17(2)33(18(3)4)12-6-5-7-29-23(34)22-30-13-19(14-31-22)24(35)32(15-20-25-8-9-26-20)16-21-27-10-11-28-21/h8-11,13-14,17-18H,5-7,12,15-16H2,1-4H3,(H,25,26)(H,27,28)(H,29,34).
What are the key properties of 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide?
2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide has a molecular weight of 481.61 g/mol, XLogP of 2.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide is sourced from PubChem (CID 69112138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).