3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H30N6O — CID 91471108

IUPAC3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C)c(C(C)C)nc2/c1=N/c1ccc(N(CC)CC)cc1NC
InChIInChI=1S/C22H30N6O/c1-8-27(9-2)16-10-11-17(18(12-16)23-7)24-20-15(6)26-28-21(20)25-19(13(3)4)14(5)22(28)29/h10-13,23,26H,6,8-9H2,1-5,7H3/b24-20+
InChIKeyIJKRPAVJYDBQSZ-HIXSDJFHSA-N
MW394.52 g/mol
LogP2.70
Rot. Bonds6

About 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91471108) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91471108
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C)c(C(C)C)nc2/c1=N/c1ccc(N(CC)CC)cc1NC
InChIInChI=1S/C22H30N6O/c1-8-27(9-2)16-10-11-17(18(12-16)23-7)24-20-15(6)26-28-21(20)25-19(13(3)4)14(5)22(28)29/h10-13,23,26H,6,8-9H2,1-5,7H3/b24-20+
InChIKeyIJKRPAVJYDBQSZ-HIXSDJFHSA-N
XLogP2.70
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(dimethylamino)-N-methyl-2-[(6-methyl-2-methylidene-7-oxo-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-3-ylidene)amino]benzamide
CID 91089656
3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91303562
(2E)-5-butan-2-yl-2-butan-2-ylidene-3-[4-(diethylamino)-2-methylphenyl]imino-6-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123152602
3-[4-(diethylamino)-2-methylphenyl]imino-2,6-dimethyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 58584028
5-cyclohexyl-3-[4-(dimethylamino)-2-methylphenyl]imino-6-methyl-2-methylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91237802
(2E)-5,6-dibutyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-pentylidene-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123502208
1-N,1-N-diethyl-3-N,4-dimethylbenzene-1,3-diamine
CID 142930893
3-[4-(diethylamino)-2-methylphenyl]imino-2-methyl-5-propan-2-yl-6-propylpyrazolo[1,5-a]pyrimidin-7-one
CID 58584033
5-butan-2-yl-2-[(E)-but-2-en-2-yl]-3-[4-(diethylamino)-2-methylanilino]-6-pentyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123825301
3-[4-(diethylamino)-2-methylphenyl]imino-6-heptyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 21302210
3-[4-(diethylamino)phenyl]imino-2-methyl-5,6-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 58584051
6-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-2,5-di(propan-2-yl)-6-propylpyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-6-pentyl-2,5-di(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one;3-[4-(diethylamino)-2-methylphenyl]imino-2,5,6-tri(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-one
CID 159900536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91471108) is 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=c1[nH]n2c(=O)c(C)c(C(C)C)nc2/c1=N/c1ccc(N(CC)CC)cc1NC.
What is the InChIKey of 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IJKRPAVJYDBQSZ-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H30N6O/c1-8-27(9-2)16-10-11-17(18(12-16)23-7)24-20-15(6)26-28-21(20)25-19(13(3)4)14(5)22(28)29/h10-13,23,26H,6,8-9H2,1-5,7H3/b24-20+.
What are the key properties of 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-(methylamino)phenyl]imino-6-methyl-2-methylidene-5-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91471108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).