2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

C18H14ClN9O2S — CID 46926080

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C18H14ClN9O2S/c1-8-12(15(29)25-18-28-21-7-31-18)14(13-9(19)6-20-27-13)24-16(22-8)26-17-23-10-4-2-3-5-11(10)30-17/h2-7,14H,1H3,(H,20,27)(H,25,28,29)(H2,22,23,24,26)
InChIKeyFLYIQGFHDGUIJS-UHFFFAOYSA-N
MW455.89 g/mol
LogP3.08
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 46926080) has the molecular formula C18H14ClN9O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID46926080
Molecular FormulaC18H14ClN9O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C18H14ClN9O2S/c1-8-12(15(29)25-18-28-21-7-31-18)14(13-9(19)6-20-27-13)24-16(22-8)26-17-23-10-4-2-3-5-11(10)30-17/h2-7,14H,1H3,(H,20,27)(H,25,28,29)(H2,22,23,24,26)
InChIKeyFLYIQGFHDGUIJS-UHFFFAOYSA-N
XLogP3.08
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 46926080) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nncs2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is FLYIQGFHDGUIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN9O2S/c1-8-12(15(29)25-18-28-21-7-31-18)14(13-9(19)6-20-27-13)24-16(22-8)26-17-23-10-4-2-3-5-11(10)30-17/h2-7,14H,1H3,(H,20,27)(H,25,28,29)(H2,22,23,24,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 455.89 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 46926080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).