(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide

C19H29N5O — CID 95776957

IUPAC(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)N1CCN(c2cc(C)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H29N5O/c1-7-8-20-17(25)15(3)23-9-11-24(12-10-23)16-13-14(2)21-18(22-16)19(4,5)6/h1,13,15H,8-12H2,2-6H3,(H,20,25)/t15-/m1/s1
InChIKeyIQSCMRSCQJXFKD-OAHLLOKOSA-N
MW343.48 g/mol
LogP1.34
Rot. Bonds4

About (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide

(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide (PubChem CID 95776957) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide
PubChem CID95776957
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)N1CCN(c2cc(C)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C19H29N5O/c1-7-8-20-17(25)15(3)23-9-11-24(12-10-23)16-13-14(2)21-18(22-16)19(4,5)6/h1,13,15H,8-12H2,2-6H3,(H,20,25)/t15-/m1/s1
InChIKeyIQSCMRSCQJXFKD-OAHLLOKOSA-N
XLogP1.34
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide (CID 95776957) is (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@@H](C)N1CCN(c2cc(C)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide?
The InChIKey is IQSCMRSCQJXFKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N5O/c1-7-8-20-17(25)15(3)23-9-11-24(12-10-23)16-13-14(2)21-18(22-16)19(4,5)6/h1,13,15H,8-12H2,2-6H3,(H,20,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide?
(2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide has a molecular weight of 343.48 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-tert-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 95776957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).