5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine

C11H18ClN5O — CID 122569183

IUPAC5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1nc(N)nc(C)c1Cl
InChIInChI=1S/C11H18ClN5O/c1-6-9(12)10(16-11(13)14-6)15-7-4-17(2)5-8(7)18-3/h7-8H,4-5H2,1-3H3,(H3,13,14,15,16)/t7-,8-/m0/s1
InChIKeyQKFOFOQBAJSWQT-YUMQZZPRSA-N
MW271.75 g/mol
LogP0.76
Rot. Bonds3

About 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine

5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine (PubChem CID 122569183) has the molecular formula C11H18ClN5O and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine
PubChem CID122569183
Molecular FormulaC11H18ClN5O
Molecular Weight271.75 g/mol
Exact Mass271.12
IUPAC Name5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1nc(N)nc(C)c1Cl
InChIInChI=1S/C11H18ClN5O/c1-6-9(12)10(16-11(13)14-6)15-7-4-17(2)5-8(7)18-3/h7-8H,4-5H2,1-3H3,(H3,13,14,15,16)/t7-,8-/m0/s1
InChIKeyQKFOFOQBAJSWQT-YUMQZZPRSA-N
XLogP0.76
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N~4~-(3-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine-2,4-diamine
CID 122558047
5-chloro-N~4~-[rac-(3S,4R)-4-methoxytetrahydrofuran-3-yl]-6-methylpyrimidine-2,4-diamine
CID 122567356
5-chloro-N~4~-[rac-(3S,4R)-4-ethoxytetrahydrofuran-3-yl]-6-methylpyrimidine-2,4-diamine
CID 124215359
5-chloro-4-N-[(2R)-2-(dimethylamino)-3-methylbutyl]-6-methylpyrimidine-2,4-diamine
CID 125443506
rac-(3S,4S)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol
CID 132416892
5-fluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]-6-methylpyrimidin-4-amine
CID 108151655
rac-(3R,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-fluoropyrrolidin-3-ol
CID 132418824
2-chloro-4-[(3S)-3-methoxypyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidin-5-amine
CID 138048066
5-Chloro-4-methyl-6-{4-[(2-morpholin-4-ylethyl)amino]piperidin-1-yl}pyrimidin-2-amine
CID 72889945
3-[(2-amino-5-chloro-6-methylpyrimidin-4-yl)amino]-1,5-anhydro-2,3-dideoxy-4-O-[2-(dimethylamino)ethyl]-D-threo-pentitol
CID 91777194
5-chloro-4-methyl-6-piperazin-1-yl-N-propan-2-ylpyrimidin-2-amine
CID 70493797
N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 88906609

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine (CID 122569183) is 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine is CO[C@H]1CN(C)C[C@@H]1Nc1nc(N)nc(C)c1Cl.
What is the InChIKey of 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is QKFOFOQBAJSWQT-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18ClN5O/c1-6-9(12)10(16-11(13)14-6)15-7-4-17(2)5-8(7)18-3/h7-8H,4-5H2,1-3H3,(H3,13,14,15,16)/t7-,8-/m0/s1.
What are the key properties of 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine?
5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 271.75 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 122569183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).