(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine

C21H26N6O — CID 130414664

IUPAC(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
SMILES[H]/N=C(\c1cc(N2CC=C[C@H](N)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H26N6O/c1-2-21(7-8-21)28-15-5-6-17(23)16(10-15)20(24)18-11-19(26-13-25-18)27-9-3-4-14(22)12-27/h3-6,10-11,13-14,24H,2,7-9,12,22-23H2,1H3/b24-20-/t14-/m0/s1
InChIKeyUSPJMGVRBQYDTO-PNRGMXNKSA-N
MW378.48 g/mol
LogP2.50
Rot. Bonds6

About (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine

(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine (PubChem CID 130414664) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
PubChem CID130414664
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
SMILES[H]/N=C(\c1cc(N2CC=C[C@H](N)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H26N6O/c1-2-21(7-8-21)28-15-5-6-17(23)16(10-15)20(24)18-11-19(26-13-25-18)27-9-3-4-14(22)12-27/h3-6,10-11,13-14,24H,2,7-9,12,22-23H2,1H3/b24-20-/t14-/m0/s1
InChIKeyUSPJMGVRBQYDTO-PNRGMXNKSA-N
XLogP2.50
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine?
The IUPAC name of (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine (CID 130414664) is (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine.
What is the SMILES notation for (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine?
The canonical SMILES for (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine is [H]/N=C(\c1cc(N2CC=C[C@H](N)C2)ncn1)c1cc(OC2(CC)CC2)ccc1N.
What is the InChIKey of (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine?
The InChIKey is USPJMGVRBQYDTO-PNRGMXNKSA-N. The full InChI is InChI=1S/C21H26N6O/c1-2-21(7-8-21)28-15-5-6-17(23)16(10-15)20(24)18-11-19(26-13-25-18)27-9-3-4-14(22)12-27/h3-6,10-11,13-14,24H,2,7-9,12,22-23H2,1H3/b24-20-/t14-/m0/s1.
What are the key properties of (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine?
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine has a molecular weight of 378.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine is sourced from PubChem (CID 130414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).