tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate

C16H25N5O2 — CID 178023719

IUPACtert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
SMILESCNc1ncc(C#CC[C@H](C)NC(=O)OC(C)(C)C)c(NC)n1
InChIInChI=1S/C16H25N5O2/c1-11(20-15(22)23-16(2,3)4)8-7-9-12-10-19-14(18-6)21-13(12)17-5/h10-11H,8H2,1-6H3,(H,20,22)(H2,17,18,19,21)/t11-/m0/s1
InChIKeyRBPVUABLBOSUPI-NSHDSACASA-N
MW319.41 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate

tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate (PubChem CID 178023719) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
PubChem CID178023719
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate
SMILESCNc1ncc(C#CC[C@H](C)NC(=O)OC(C)(C)C)c(NC)n1
InChIInChI=1S/C16H25N5O2/c1-11(20-15(22)23-16(2,3)4)8-7-9-12-10-19-14(18-6)21-13(12)17-5/h10-11H,8H2,1-6H3,(H,20,22)(H2,17,18,19,21)/t11-/m0/s1
InChIKeyRBPVUABLBOSUPI-NSHDSACASA-N
XLogP2.21
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
tert-butyl N-[(2R)-hex-4-yn-2-yl]carbamate
CID 163670253
tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
CID 178023621
tert-butyl N-[(2S)-1-[5-[2-chloro-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052758
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
tert-butyl N-[4-[[5-amino-2-(cyclopentylamino)pyrimidin-4-yl]amino]butan-2-yl]carbamate
CID 140821899
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[(E,2S)-5-(2-aminopyrimidin-5-yl)pent-4-en-2-yl]carbamate
CID 178023889
tert-butyl N-[(2S)-1-[5-[2-(ethylamino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052588
tert-butyl N-[(2R)-4-[(4-methylpyrimidin-2-yl)amino]butan-2-yl]carbamate
CID 97214902
tert-butyl N-[(2S)-5-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-pyridinyl]pent-4-yn-2-yl]carbamate
CID 178023732
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate (CID 178023719) is tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate is CNc1ncc(C#CC[C@H](C)NC(=O)OC(C)(C)C)c(NC)n1.
What is the InChIKey of tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate?
The InChIKey is RBPVUABLBOSUPI-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11(20-15(22)23-16(2,3)4)8-7-9-12-10-19-14(18-6)21-13(12)17-5/h10-11H,8H2,1-6H3,(H,20,22)(H2,17,18,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate?
tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[2,4-bis(methylamino)pyrimidin-5-yl]pent-4-yn-2-yl]carbamate is sourced from PubChem (CID 178023719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).