2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C21H23ClN6O2 — CID 122637238

IUPAC2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)CN1C(=O)NCc2cnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)nc21
InChIInChI=1S/C21H23ClN6O2/c1-11(2)10-28-18-14(9-24-21(28)30)8-23-20(27-18)25-12(3)16-7-13-6-15(22)4-5-17(13)26-19(16)29/h4-8,11-12H,9-10H2,1-3H3,(H,24,30)(H,26,29)(H,23,25,27)/t12-/m0/s1
InChIKeyHWNQYUHBUORZFN-LBPRGKRZSA-N
MW426.91 g/mol
LogP3.83
Rot. Bonds5

About 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 122637238) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID122637238
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCC(C)CN1C(=O)NCc2cnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)nc21
InChIInChI=1S/C21H23ClN6O2/c1-11(2)10-28-18-14(9-24-21(28)30)8-23-20(27-18)25-12(3)16-7-13-6-15(22)4-5-17(13)26-19(16)29/h4-8,11-12H,9-10H2,1-3H3,(H,24,30)(H,26,29)(H,23,25,27)/t12-/m0/s1
InChIKeyHWNQYUHBUORZFN-LBPRGKRZSA-N
XLogP3.83
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

6-chloro-3-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]ethyl]-1H-quinolin-2-one
CID 122637516
6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953733
6-chloro-3-[1-[[4-[2-(2-methylpropyl)pyrazol-3-yl]-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
CID 134364006
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 146222002
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146221941
3-[1-[(4-bromo-2-pyridinyl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118956163
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
CID 118953970
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 122637238) is 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CC(C)CN1C(=O)NCc2cnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)nc21.
What is the InChIKey of 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is HWNQYUHBUORZFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-11(2)10-28-18-14(9-24-21(28)30)8-23-20(27-18)25-12(3)16-7-13-6-15(22)4-5-17(13)26-19(16)29/h4-8,11-12H,9-10H2,1-3H3,(H,24,30)(H,26,29)(H,23,25,27)/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 426.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-8-(2-methylpropyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 122637238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).