4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C14H21N7O2 — CID 138495215

IUPAC4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)cn1
InChIInChI=1S/C14H21N7O2/c1-14(2,23)4-5-16-12-10(11(15)22)7-17-13(20-12)19-9-6-18-21(3)8-9/h6-8,23H,4-5H2,1-3H3,(H2,15,22)(H2,16,17,19,20)
InChIKeyWHWVKHBHQMEPLI-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.63
Rot. Bonds7

About 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 138495215) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID138495215
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)cn1
InChIInChI=1S/C14H21N7O2/c1-14(2,23)4-5-16-12-10(11(15)22)7-17-13(20-12)19-9-6-18-21(3)8-9/h6-8,23H,4-5H2,1-3H3,(H2,15,22)(H2,16,17,19,20)
InChIKeyWHWVKHBHQMEPLI-UHFFFAOYSA-N
XLogP0.63
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 138495215) is 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)O)n2)cn1.
What is the InChIKey of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is WHWVKHBHQMEPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-14(2,23)4-5-16-12-10(11(15)22)7-17-13(20-12)19-9-6-18-21(3)8-9/h6-8,23H,4-5H2,1-3H3,(H2,15,22)(H2,16,17,19,20).
What are the key properties of 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-3-methylbutyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138495215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).