N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

C24H22N4O2 — CID 4520546

IUPACN-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(CN(Cc2ccco2)c2ncnc3c2[nH]c2ccc(C)cc23)cc1
InChIInChI=1S/C24H22N4O2/c1-16-5-10-21-20(12-16)22-23(27-21)24(26-15-25-22)28(14-19-4-3-11-30-19)13-17-6-8-18(29-2)9-7-17/h3-12,15,27H,13-14H2,1-2H3
InChIKeyDGCBKBCJZCUDMH-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.23
Rot. Bonds6

About N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 4520546) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID4520546
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC NameN-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
SMILESCOc1ccc(CN(Cc2ccco2)c2ncnc3c2[nH]c2ccc(C)cc23)cc1
InChIInChI=1S/C24H22N4O2/c1-16-5-10-21-20(12-16)22-23(27-21)24(26-15-25-22)28(14-19-4-3-11-30-19)13-17-6-8-18(29-2)9-7-17/h3-12,15,27H,13-14H2,1-2H3
InChIKeyDGCBKBCJZCUDMH-UHFFFAOYSA-N
XLogP5.23
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-phenylquinazolin-2-amine
CID 3804747
N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-N-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 4298985
N-[(2,3-dimethoxyphenyl)methyl]-8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 3795947
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 3802517
4-N,4-N-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpyrimidine-4,5-diamine
CID 146236231
8-bromo-N,N-bis[(4-methoxyphenyl)methyl]pyrido[4,3-d]pyrimidin-4-amine
CID 71207858
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
2-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-4-one
CID 20931380
N,N-bis(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 52548109
1-(furan-2-yl)-6-methoxy-2-[(4-methylphenyl)methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 155559476
N-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 3799067

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine (CID 4520546) is N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is COc1ccc(CN(Cc2ccco2)c2ncnc3c2[nH]c2ccc(C)cc23)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is DGCBKBCJZCUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-5-10-21-20(12-16)22-23(27-21)24(26-15-25-22)28(14-19-4-3-11-30-19)13-17-6-8-18(29-2)9-7-17/h3-12,15,27H,13-14H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine?
N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 398.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 4520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).