4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine

C18H17N5O — CID 25233117

IUPAC4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyLXPCMMVNRMVBIT-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.47
Rot. Bonds3

About 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine

4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine (PubChem CID 25233117) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
PubChem CID25233117
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
InChIKeyLXPCMMVNRMVBIT-UHFFFAOYSA-N
XLogP3.47
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-methyl-4-N-(4-methylphenyl)-9H-pyrimido[4,5-b]indole-2,4-diamine
CID 71524816
2-hydrazinyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11702079
4-N-(3-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 80795195
N-[(4-methoxyphenyl)methyl]-9H-pyrido[2,3-b]indol-4-amine
CID 135060180
2-N-(4-methoxyphenyl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4,6-triamine
CID 80816631
4-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)-N-methylaniline
CID 168555273
6-methoxy-2-N-(4-methoxyphenyl)-2-N-methylpyridine-2,3-diamine
CID 115320673
2-N-(4-methoxyphenyl)-2-N,4-N-dimethylquinazoline-2,4-diamine
CID 127043185
2-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
CID 171776356
2-methoxy-6-phenyl-11H-indolo[3,2-c]quinoline
CID 122216052
2-[(heptylamino)methyl]-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 143778204
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine (CID 25233117) is 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine is COc1ccc(N(C)c2nc(N)nc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
The InChIKey is LXPCMMVNRMVBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine?
4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine has a molecular weight of 319.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine is sourced from PubChem (CID 25233117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).