propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate

C16H17ClN4O4 — CID 164855283

IUPACpropan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate
SMILESCNc1ncc(-c2nc(Cl)ncc2C(=O)OC(C)C)cc1C(=O)OC
InChIInChI=1S/C16H17ClN4O4/c1-8(2)25-15(23)11-7-20-16(17)21-12(11)9-5-10(14(22)24-4)13(18-3)19-6-9/h5-8H,1-4H3,(H,18,19)
InChIKeyLCSOHDXMFLWKLB-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.59
Rot. Bonds5

About propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate

propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate (PubChem CID 164855283) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate
PubChem CID164855283
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Namepropan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate
SMILESCNc1ncc(-c2nc(Cl)ncc2C(=O)OC(C)C)cc1C(=O)OC
InChIInChI=1S/C16H17ClN4O4/c1-8(2)25-15(23)11-7-20-16(17)21-12(11)9-5-10(14(22)24-4)13(18-3)19-6-9/h5-8H,1-4H3,(H,18,19)
InChIKeyLCSOHDXMFLWKLB-UHFFFAOYSA-N
XLogP2.59
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-chloro-4-methoxypyrimidine-5-carboxylate
CID 71741355
methane;propan-2-yl 2-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
CID 160803748
methane;propan-2-yl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 162188025
propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324
methyl 2-chloro-4-methylsulfanylpyrimidine-5-carboxylate
CID 89398355
propan-2-yl 2-chloro-8-oxo-5H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 135395745
ethane;methyl 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-pyridin-2-ylpyridine-3-carboxylate
CID 156849088
methyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 71512051
propan-2-yl 2,5-dichloropyridine-3-carboxylate
CID 133060065
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
methyl 2-chloro-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118607795
propan-2-yl 4,6-dimethylpyridine-3-carboxylate
CID 121321019

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate (CID 164855283) is propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate is CNc1ncc(-c2nc(Cl)ncc2C(=O)OC(C)C)cc1C(=O)OC.
What is the InChIKey of propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate?
The InChIKey is LCSOHDXMFLWKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-8(2)25-15(23)11-7-20-16(17)21-12(11)9-5-10(14(22)24-4)13(18-3)19-6-9/h5-8H,1-4H3,(H,18,19).
What are the key properties of propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate?
propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate has a molecular weight of 364.79 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-[5-methoxycarbonyl-6-(methylamino)-3-pyridinyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 164855283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).