6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide

C19H17ClN6O3 — CID 71283534

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1)C(N)=O
InChIInChI=1S/C19H17ClN6O3/c1-10(17(21)27)24-15-8-14(18(22)28)25-19(26-15)11-2-5-13(6-3-11)29-16-7-4-12(20)9-23-16/h2-10H,1H3,(H2,21,27)(H2,22,28)(H,24,25,26)
InChIKeyMZOPJCMGXOIERS-UHFFFAOYSA-N
MW412.84 g/mol
LogP2.37
Rot. Bonds7

About 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71283534) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71283534
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1)C(N)=O
InChIInChI=1S/C19H17ClN6O3/c1-10(17(21)27)24-15-8-14(18(22)28)25-19(26-15)11-2-5-13(6-3-11)29-16-7-4-12(20)9-23-16/h2-10H,1H3,(H2,21,27)(H2,22,28)(H,24,25,26)
InChIKeyMZOPJCMGXOIERS-UHFFFAOYSA-N
XLogP2.37
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide (CID 71283534) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide is CC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is MZOPJCMGXOIERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-10(17(21)27)24-15-8-14(18(22)28)25-19(26-15)11-2-5-13(6-3-11)29-16-7-4-12(20)9-23-16/h2-10H,1H3,(H2,21,27)(H2,22,28)(H,24,25,26).
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 412.84 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).