4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine

C19H26N5O+ — CID 9194600

IUPAC4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine
SMILESC/C(=N/Nc1nc(C)cc(C)n1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C19H25N5O/c1-14-13-15(2)21-19(20-14)23-22-16(3)18(17-7-5-4-6-8-17)24-9-11-25-12-10-24/h4-8,13,18H,9-12H2,1-3H3,(H,20,21,23)/p+1/b22-16-/t18-/m1/s1
InChIKeyRTOFJUGHVFTCLI-ZSYKKXJESA-O
MW340.45 g/mol
LogP1.54
Rot. Bonds5

About 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine

4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine (PubChem CID 9194600) has the molecular formula C19H26N5O+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine
PubChem CID9194600
Molecular FormulaC19H26N5O+
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC Name4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine
SMILESC/C(=N/Nc1nc(C)cc(C)n1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C19H25N5O/c1-14-13-15(2)21-19(20-14)23-22-16(3)18(17-7-5-4-6-8-17)24-9-11-25-12-10-24/h4-8,13,18H,9-12H2,1-3H3,(H,20,21,23)/p+1/b22-16-/t18-/m1/s1
InChIKeyRTOFJUGHVFTCLI-ZSYKKXJESA-O
XLogP1.54
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine (CID 9194600) is 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine is C/C(=N/Nc1nc(C)cc(C)n1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine?
The InChIKey is RTOFJUGHVFTCLI-ZSYKKXJESA-O. The full InChI is InChI=1S/C19H25N5O/c1-14-13-15(2)21-19(20-14)23-22-16(3)18(17-7-5-4-6-8-17)24-9-11-25-12-10-24/h4-8,13,18H,9-12H2,1-3H3,(H,20,21,23)/p+1/b22-16-/t18-/m1/s1.
What are the key properties of 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine?
4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine has a molecular weight of 340.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine is sourced from PubChem (CID 9194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).