5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine

C27H35N7O — CID 123335664

IUPAC5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine
SMILESCCCN1c2ccccc2OCC1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIInChI=1S/C27H35N7O/c1-4-13-34-23-7-5-6-8-24(23)35-19-25(34)30-26-20(2)18-28-27(31-26)29-21-9-11-22(12-10-21)33-16-14-32(3)15-17-33/h5-12,18,25H,4,13-17,19H2,1-3H3,(H2,28,29,30,31)
InChIKeyIYAQGOJTBZOUMV-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.33
Rot. Bonds7

About 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine (PubChem CID 123335664) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine
PubChem CID123335664
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine
SMILESCCCN1c2ccccc2OCC1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIInChI=1S/C27H35N7O/c1-4-13-34-23-7-5-6-8-24(23)35-19-25(34)30-26-20(2)18-28-27(31-26)29-21-9-11-22(12-10-21)33-16-14-32(3)15-17-33/h5-12,18,25H,4,13-17,19H2,1-3H3,(H2,28,29,30,31)
InChIKeyIYAQGOJTBZOUMV-UHFFFAOYSA-N
XLogP4.33
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
4-imidazol-1-yl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383458
5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 16722996
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533944
8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701166
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 90146060
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine (CID 123335664) is 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine is CCCN1c2ccccc2OCC1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C.
What is the InChIKey of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is IYAQGOJTBZOUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-4-13-34-23-7-5-6-8-24(23)35-19-25(34)30-26-20(2)18-28-27(31-26)29-21-9-11-22(12-10-21)33-16-14-32(3)15-17-33/h5-12,18,25H,4,13-17,19H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine?
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 473.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(4-propyl-2,3-dihydro-1,4-benzoxazin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123335664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).