3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane

C31H44N8O4 — CID 158415105

IUPAC3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
SMILESC.C=C(O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.Cc1[nH]c(C(=O)O)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C16H22N4O2.C14H18N4O2.CH4/c1-5-12(8-21)19-16-17-7-6-13(20-16)14-9(2)15(11(4)22)18-10(14)3;1-7(2)16-14-15-6-5-10(18-14)11-8(3)12(13(19)20)17-9(11)4;/h6-7,12,18,21-22H,4-5,8H2,1-3H3,(H,17,19,20);5-7,17H,1-4H3,(H,19,20)(H,15,16,18);1H4/t12-;;/m0../s1
InChIKeyGZUGVVQEXRNXFV-LTCKWSDVSA-N
MW592.75 g/mol
LogP6.04
Rot. Bonds10

About 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane

3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane (PubChem CID 158415105) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
PubChem CID158415105
Molecular FormulaC31H44N8O4
Molecular Weight592.75 g/mol
Exact Mass592.35
IUPAC Name3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
SMILESC.C=C(O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.Cc1[nH]c(C(=O)O)c(C)c1-c1ccnc(NC(C)C)n1
InChIInChI=1S/C16H22N4O2.C14H18N4O2.CH4/c1-5-12(8-21)19-16-17-7-6-13(20-16)14-9(2)15(11(4)22)18-10(14)3;1-7(2)16-14-15-6-5-10(18-14)11-8(3)12(13(19)20)17-9(11)4;/h6-7,12,18,21-22H,4-5,8H2,1-3H3,(H,17,19,20);5-7,17H,1-4H3,(H,19,20)(H,15,16,18);1H4/t12-;;/m0../s1
InChIKeyGZUGVVQEXRNXFV-LTCKWSDVSA-N
XLogP6.04
TPSA184.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?
The IUPAC name of 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane (CID 158415105) is 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane.
What is the SMILES notation for 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?
The canonical SMILES for 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane is C.C=C(O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.Cc1[nH]c(C(=O)O)c(C)c1-c1ccnc(NC(C)C)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?
The InChIKey is GZUGVVQEXRNXFV-LTCKWSDVSA-N. The full InChI is InChI=1S/C16H22N4O2.C14H18N4O2.CH4/c1-5-12(8-21)19-16-17-7-6-13(20-16)14-9(2)15(11(4)22)18-10(14)3;1-7(2)16-14-15-6-5-10(18-14)11-8(3)12(13(19)20)17-9(11)4;/h6-7,12,18,21-22H,4-5,8H2,1-3H3,(H,17,19,20);5-7,17H,1-4H3,(H,19,20)(H,15,16,18);1H4/t12-;;/m0../s1.
What are the key properties of 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?
3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane has a molecular weight of 592.75 g/mol, XLogP of 6.04, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane is sourced from PubChem (CID 158415105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).