[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium

C18H24N7O2S+ — CID 131986491

IUPAC[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium
SMILESCC=[N+](C1CC1)N1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1
InChIInChI=1S/C18H23N7O2S/c1-3-25(13-4-5-13)24-8-6-23(7-9-24)16-10-15(20-12(2)21-16)22-18-19-11-14(28-18)17(26)27/h3,10-11,13H,4-9H2,1-2H3,(H-,19,20,21,22,26,27)/p+1
InChIKeyQANGSFRPKGCPTC-UHFFFAOYSA-O
MW402.50 g/mol
LogP1.99
Rot. Bonds6

About [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium

[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium (PubChem CID 131986491) has the molecular formula C18H24N7O2S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium.

Molecular Properties

Compound Name[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium
PubChem CID131986491
Molecular FormulaC18H24N7O2S+
Molecular Weight402.50 g/mol
Exact Mass402.17
IUPAC Name[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium
SMILESCC=[N+](C1CC1)N1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1
InChIInChI=1S/C18H23N7O2S/c1-3-25(13-4-5-13)24-8-6-23(7-9-24)16-10-15(20-12(2)21-16)22-18-19-11-14(28-18)17(26)27/h3,10-11,13H,4-9H2,1-2H3,(H-,19,20,21,22,26,27)/p+1
InChIKeyQANGSFRPKGCPTC-UHFFFAOYSA-O
XLogP1.99
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methyl-6-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 131986506
2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 153405898
2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 25118706
methyl 2-[[2-methyl-6-[4-(2-phenylmethoxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258369
2-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 87641079
5-methyl-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 139474272
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 141147103
N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 171507660
N-(3,5-dimethyl-4-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 146500952
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
N-(2-chloro-4-hydroxy-6-methylphenyl)-2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 163651063

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium?
The IUPAC name of [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium (CID 131986491) is [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium.
What is the SMILES notation for [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium?
The canonical SMILES for [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium is CC=[N+](C1CC1)N1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1.
What is the InChIKey of [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium?
The InChIKey is QANGSFRPKGCPTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N7O2S/c1-3-25(13-4-5-13)24-8-6-23(7-9-24)16-10-15(20-12(2)21-16)22-18-19-11-14(28-18)17(26)27/h3,10-11,13H,4-9H2,1-2H3,(H-,19,20,21,22,26,27)/p+1.
What are the key properties of [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium?
[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium has a molecular weight of 402.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium is sourced from PubChem (CID 131986491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).