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

C20H15ClN8O2S — CID 156898603

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2ncccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H15ClN8O2S/c1-10-14(17(30)27-20-29-23-9-32-20)16(15-11(21)5-4-8-22-15)26-18(24-10)28-19-25-12-6-2-3-7-13(12)31-19/h2-9,16H,1H3,(H,27,29,30)(H2,24,25,26,28)
InChIKeyLRUQUHIJQKAINI-UHFFFAOYSA-N
MW466.91 g/mol
LogP3.75
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898603) has the molecular formula C20H15ClN8O2S and a molecular weight of 466.91 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898603
Molecular FormulaC20H15ClN8O2S
Molecular Weight466.91 g/mol
Exact Mass466.07
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2ncccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C20H15ClN8O2S/c1-10-14(17(30)27-20-29-23-9-32-20)16(15-11(21)5-4-8-22-15)26-18(24-10)28-19-25-12-6-2-3-7-13(12)31-19/h2-9,16H,1H3,(H,27,29,30)(H2,24,25,26,28)
InChIKeyLRUQUHIJQKAINI-UHFFFAOYSA-N
XLogP3.75
TPSA130.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898603) is 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nncs2)C(c2ncccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is LRUQUHIJQKAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN8O2S/c1-10-14(17(30)27-20-29-23-9-32-20)16(15-11(21)5-4-8-22-15)26-18(24-10)28-19-25-12-6-2-3-7-13(12)31-19/h2-9,16H,1H3,(H,27,29,30)(H2,24,25,26,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 466.91 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(3-chloro-2-pyridinyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).