5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

C20H27ClN6O — CID 90479825

IUPAC5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIInChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyMMJSYUQCKWEFRW-QGZVFWFLSA-N
MW402.93 g/mol
LogP3.22
Rot. Bonds6

About 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 90479825) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID90479825
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIInChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyMMJSYUQCKWEFRW-QGZVFWFLSA-N
XLogP3.22
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9j
CID 70702157
5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
CID 135385826
2-[4-(Morpholino)anilino]-4-(1-isopropyl-2-methyl-1h-imidazol-5-yl)pyrimidine
CID 44578651
N-[2-[[5-Chloranyl-2-(Oxan-4-Ylamino)pyrimidin-4-Yl]amino]phenyl]propanamide
CID 122181361
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 56946521
1-[4-[[5-Chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylic acid
CID 117857550
N-(2-chloro-6-fluorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-(oxolan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 117857773
5-chloro-4-N-(oxolan-2-ylmethyl)-2-N-(4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine
CID 117858229
Cpb3vcp8UD
CID 117859438
C20H27ClN6O
CID 117859439
5-bromo-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 117859462

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (CID 90479825) is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is MMJSYUQCKWEFRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 402.93 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90479825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).