3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine

C18H21FN6 — CID 136648658

IUPAC3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine
SMILESC[C@H](/N=C1\NC=CC(N)N1c1cc(C2CC2)[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN6/c1-11(12-4-6-14(19)7-5-12)22-18-21-9-8-16(20)25(18)17-10-15(23-24-17)13-2-3-13/h4-11,13,16H,2-3,20H2,1H3,(H,21,22)(H,23,24)/t11-,16?/m0/s1
InChIKeyVJNJWTAXHHKBHL-CHPOKUKFSA-N
MW340.41 g/mol
LogP2.75
Rot. Bonds4

About 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine

3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine (PubChem CID 136648658) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine
PubChem CID136648658
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine
SMILESC[C@H](/N=C1\NC=CC(N)N1c1cc(C2CC2)[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN6/c1-11(12-4-6-14(19)7-5-12)22-18-21-9-8-16(20)25(18)17-10-15(23-24-17)13-2-3-13/h4-11,13,16H,2-3,20H2,1H3,(H,21,22)(H,23,24)/t11-,16?/m0/s1
InChIKeyVJNJWTAXHHKBHL-CHPOKUKFSA-N
XLogP2.75
TPSA82.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine?
The IUPAC name of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine (CID 136648658) is 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine?
The canonical SMILES for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine is C[C@H](/N=C1\NC=CC(N)N1c1cc(C2CC2)[nH]n1)c1ccc(F)cc1.
What is the InChIKey of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine?
The InChIKey is VJNJWTAXHHKBHL-CHPOKUKFSA-N. The full InChI is InChI=1S/C18H21FN6/c1-11(12-4-6-14(19)7-5-12)22-18-21-9-8-16(20)25(18)17-10-15(23-24-17)13-2-3-13/h4-11,13,16H,2-3,20H2,1H3,(H,21,22)(H,23,24)/t11-,16?/m0/s1.
What are the key properties of 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine?
3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine has a molecular weight of 340.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-1,4-dihydropyrimidin-4-amine is sourced from PubChem (CID 136648658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).