N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide

C20H22ClN5O3 — CID 145174638

IUPACN-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide
SMILESCOc1cnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1N(C=O)CC(C)C
InChIInChI=1S/C20H22ClN5O3/c1-12(2)10-26(11-27)18-17(29-3)9-23-20(25-18)22-8-14-6-13-7-15(21)4-5-16(13)24-19(14)28/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,28)(H,22,23,25)
InChIKeyQSYRVNBAMPBAKD-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.21
Rot. Bonds8

About N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide

N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide (PubChem CID 145174638) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide
PubChem CID145174638
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide
SMILESCOc1cnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1N(C=O)CC(C)C
InChIInChI=1S/C20H22ClN5O3/c1-12(2)10-26(11-27)18-17(29-3)9-23-20(25-18)22-8-14-6-13-7-15(21)4-5-16(13)24-19(14)28/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,28)(H,22,23,25)
InChIKeyQSYRVNBAMPBAKD-UHFFFAOYSA-N
XLogP3.21
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[[[4-[methylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one
CID 146240371
6-chloro-3-[[[4-[2-methylpropylsulfanyl(propan-2-yl)amino]pyrimidin-2-yl]amino]methyl]-1H-quinolin-2-one
CID 145049135
6-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-2-[methyl(2-methylpropyl)amino]pyridine-3-carbonitrile
CID 118956121
6-chloro-3-[[(4-methoxy-1-benzofuran-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637181
3-[(5-chloro-2-methoxyanilino)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 25319089
6-chloro-3-[(2-fluoroanilino)methyl]-1H-quinolin-2-one
CID 118955702
6-chloro-3-[[(7-ethyl-1H-indazol-6-yl)amino]methyl]-1H-quinolin-2-one
CID 122637084
6-chloro-3-[[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]methyl]-1H-quinolin-2-one
CID 122637430
6-chloro-3-[(1H-indazol-6-ylamino)methyl]-1H-quinolin-2-one
CID 122637226
3-[[(4-chlorophenyl)methylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 18525193
N-[[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]pyrimidin-4-yl]methyl]-N-cyclopropylmethanesulfonamide
CID 145049123
6-chloro-3-[[(1-methyl-2-oxo-3H-pyrrolo[2,3-c]pyridin-5-yl)amino]methyl]-1H-quinolin-2-one
CID 122637348

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide?
The IUPAC name of N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide (CID 145174638) is N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide.
What is the SMILES notation for N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide?
The canonical SMILES for N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide is COc1cnc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1N(C=O)CC(C)C.
What is the InChIKey of N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide?
The InChIKey is QSYRVNBAMPBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12(2)10-26(11-27)18-17(29-3)9-23-20(25-18)22-8-14-6-13-7-15(21)4-5-16(13)24-19(14)28/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,28)(H,22,23,25).
What are the key properties of N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide?
N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide has a molecular weight of 415.88 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]-5-methoxypyrimidin-4-yl]-N-(2-methylpropyl)formamide is sourced from PubChem (CID 145174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).