1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide

C21H26N6O3 — CID 58513626

IUPAC1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C(=O)N(CCO)CCO)c(C)n3)n2)c1
InChIInChI=1S/C21H26N6O3/c1-14-10-15(2)12-17(11-14)23-21-22-5-4-19(24-21)27-13-18(16(3)25-27)20(30)26(6-8-28)7-9-29/h4-5,10-13,28-29H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyIVBYFSNLTLRYDN-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.76
Rot. Bonds8

About 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide

1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide (PubChem CID 58513626) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
PubChem CID58513626
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(C(=O)N(CCO)CCO)c(C)n3)n2)c1
InChIInChI=1S/C21H26N6O3/c1-14-10-15(2)12-17(11-14)23-21-22-5-4-19(24-21)27-13-18(16(3)25-27)20(30)26(6-8-28)7-9-29/h4-5,10-13,28-29H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyIVBYFSNLTLRYDN-UHFFFAOYSA-N
XLogP1.76
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide (CID 58513626) is 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-n3cc(C(=O)N(CCO)CCO)c(C)n3)n2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is IVBYFSNLTLRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-10-15(2)12-17(11-14)23-21-22-5-4-19(24-21)27-13-18(16(3)25-27)20(30)26(6-8-28)7-9-29/h4-5,10-13,28-29H,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide?
1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N,N-bis(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 58513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).