1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide

C25H25N5O4 — CID 175501754

IUPAC1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide
SMILESCCC1(NC(=O)c2ccn(-c3nc(Nc4ccc5c(c4)OCO5)ncc3C)c2)C=CC=CC1O
InChIInChI=1S/C25H25N5O4/c1-3-25(10-5-4-6-21(25)31)29-23(32)17-9-11-30(14-17)22-16(2)13-26-24(28-22)27-18-7-8-19-20(12-18)34-15-33-19/h4-14,21,31H,3,15H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyUYZRSOFEAJNLLG-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide (PubChem CID 175501754) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide
PubChem CID175501754
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide
SMILESCCC1(NC(=O)c2ccn(-c3nc(Nc4ccc5c(c4)OCO5)ncc3C)c2)C=CC=CC1O
InChIInChI=1S/C25H25N5O4/c1-3-25(10-5-4-6-21(25)31)29-23(32)17-9-11-30(14-17)22-16(2)13-26-24(28-22)27-18-7-8-19-20(12-18)34-15-33-19/h4-14,21,31H,3,15H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyUYZRSOFEAJNLLG-UHFFFAOYSA-N
XLogP3.41
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(2-oxo-3H-1-benzofuran-5-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 167326937
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 159111996
2,2-difluoro-1,3-benzodioxol-5-amine;methyl 1-(2-chloro-5-methylpyrimidin-4-yl)pyrrole-3-carboxylate;methyl 1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxylate
CID 158253826
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263949
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N,N-diethylpyrimidine-5-carboxamide
CID 109262433
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
2-(1,3-benzodioxol-5-ylamino)-N-(2-chloro-4,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109269272
2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 159014037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide (CID 175501754) is 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide is CCC1(NC(=O)c2ccn(-c3nc(Nc4ccc5c(c4)OCO5)ncc3C)c2)C=CC=CC1O.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide?
The InChIKey is UYZRSOFEAJNLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-3-25(10-5-4-6-21(25)31)29-23(32)17-9-11-30(14-17)22-16(2)13-26-24(28-22)27-18-7-8-19-20(12-18)34-15-33-19/h4-14,21,31H,3,15H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]-N-(1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 175501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).