[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium

C21H27N6O2+ — CID 144697434

IUPAC[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium
SMILESCCC1(Oc2ccc(N)c(C(=[NH2+])c3cc(N4CCN(C)C(=O)C4)ncn3)c2)CC1
InChIInChI=1S/C21H26N6O2/c1-3-21(6-7-21)29-14-4-5-16(22)15(10-14)20(23)17-11-18(25-13-24-17)27-9-8-26(2)19(28)12-27/h4-5,10-11,13,23H,3,6-9,12,22H2,1-2H3/p+1
InChIKeyBDWOSKKYZWIQCZ-UHFFFAOYSA-O
MW395.49 g/mol
LogP0.26
Rot. Bonds6

About [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium

[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium (PubChem CID 144697434) has the molecular formula C21H27N6O2+ and a molecular weight of 395.49 g/mol. Its IUPAC name is [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium
PubChem CID144697434
Molecular FormulaC21H27N6O2+
Molecular Weight395.49 g/mol
Exact Mass395.22
IUPAC Name[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium
SMILESCCC1(Oc2ccc(N)c(C(=[NH2+])c3cc(N4CCN(C)C(=O)C4)ncn3)c2)CC1
InChIInChI=1S/C21H26N6O2/c1-3-21(6-7-21)29-14-4-5-16(22)15(10-14)20(23)17-11-18(25-13-24-17)27-9-8-26(2)19(28)12-27/h4-5,10-11,13,23H,3,6-9,12,22H2,1-2H3/p+1
InChIKeyBDWOSKKYZWIQCZ-UHFFFAOYSA-O
XLogP0.26
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
CID 144697394
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
CID 144697186
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
CID 130414664
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527
4-(6-aminopyrimidin-4-yl)-1-methylpiperazin-2-one
CID 80843839
(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 130414099
1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
CID 123753694
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium?
The IUPAC name of [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium (CID 144697434) is [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium.
What is the SMILES notation for [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium?
The canonical SMILES for [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium is CCC1(Oc2ccc(N)c(C(=[NH2+])c3cc(N4CCN(C)C(=O)C4)ncn3)c2)CC1.
What is the InChIKey of [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium?
The InChIKey is BDWOSKKYZWIQCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N6O2/c1-3-21(6-7-21)29-14-4-5-16(22)15(10-14)20(23)17-11-18(25-13-24-17)27-9-8-26(2)19(28)12-27/h4-5,10-11,13,23H,3,6-9,12,22H2,1-2H3/p+1.
What are the key properties of [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium?
[[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium has a molecular weight of 395.49 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-(1-ethylcyclopropyl)oxyphenyl]-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]methylidene]azanium is sourced from PubChem (CID 144697434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).